Mrv1718011301818562D          

 32 35  0  0  0  0            999 V2000
    1.0284    2.6929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907    1.8514    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -1.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    1.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    0.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -2.2973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -1.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431    1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5285    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8140   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7582   -1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4956   -0.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -1.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7572    1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0381    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3380    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 32  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  8 23  1  0  0  0  0
  8 27  2  0  0  0  0
  9 24  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02190

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(NC(=O)\C=C\CN2CCCCC2)C=C2C(NC3=CC(Cl)=C(F)C=C3)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23ClFN5O2/c24-17-11-15(6-7-18(17)25)28-23-16-12-20(21(31)13-19(16)26-14-27-23)29-22(32)5-4-10-30-8-2-1-3-9-30/h4-7,11-14,31H,1-3,8-10H2,(H,29,32)(H,26,27,28)/b5-4+

> <INCHI_KEY>
VFBCTMFFOJGSLU-SNAWJCMRSA-N

> <FORMULA>
C23H23ClFN5O2

> <MOLECULAR_WEIGHT>
455.92

> <EXACT_MASS>
455.1524309

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.91643284143194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-hydroxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.274981642270743

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.627128927391563

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.790592963807612

> <JCHEM_PKA_STRONGEST_BASIC>
8.607298058293342

> <JCHEM_POLAR_SURFACE_AREA>
90.38

> <JCHEM_REFRACTIVITY>
125.43

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-{4-[(3-chloro-4-fluorophenyl)amino]-7-hydroxyquinazolin-6-yl}-4-(piperidin-1-yl)but-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02190

> <NAME>
PF-05199265

> <UNII>
FSU0C3644U

$$$$